N-[(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]-5-methylthiophene-2-carboxamide

C23H20N4OS — CID 4504151

IUPACN-[(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)NN=Cc2cn(Cc3ccccc3)nc2-c2ccccc2)s1
InChIInChI=1S/C23H20N4OS/c1-17-12-13-21(29-17)23(28)25-24-14-20-16-27(15-18-8-4-2-5-9-18)26-22(20)19-10-6-3-7-11-19/h2-14,16H,15H2,1H3,(H,25,28)
InChIKeyMMBVKLYRVFGKLH-UHFFFAOYSA-N
MW400.51 g/mol
LogP4.73
Rot. Bonds6

About N-[(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]-5-methylthiophene-2-carboxamide

N-[(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]-5-methylthiophene-2-carboxamide (PubChem CID 4504151) has the molecular formula C23H20N4OS and a molecular weight of 400.51 g/mol. Its IUPAC name is N-[(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]-5-methylthiophene-2-carboxamide
PubChem CID4504151
Molecular FormulaC23H20N4OS
Molecular Weight400.51 g/mol
Exact Mass400.14
IUPAC NameN-[(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)NN=Cc2cn(Cc3ccccc3)nc2-c2ccccc2)s1
InChIInChI=1S/C23H20N4OS/c1-17-12-13-21(29-17)23(28)25-24-14-20-16-27(15-18-8-4-2-5-9-18)26-22(20)19-10-6-3-7-11-19/h2-14,16H,15H2,1H3,(H,25,28)
InChIKeyMMBVKLYRVFGKLH-UHFFFAOYSA-N
XLogP4.73
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]pyridine-4-carboxamide
CID 4504148
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-5-methylthiophene-2-carboxamide
CID 26117322
N-[(Z)-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methylideneamino]acetamide
CID 9143206
N-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]thiophene-2-carboxamide
CID 9211955
N-[(Z)-[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]methylideneamino]furan-2-carboxamide
CID 9175450
N-[(Z)-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methylideneamino]-2-methylfuran-3-carboxamide
CID 9147632
N'-[(Z)-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-N-propan-2-yloxamide
CID 9351858
N-[(Z)-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]methylideneamino]furan-2-carboxamide
CID 9231529
N-[(Z)-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]methylideneamino]pyridine-2-carboxamide
CID 9142622
N-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-4-methylbenzamide
CID 9175314
N-[(Z)-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]-2-fluorobenzamide
CID 9236811
N-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]acetamide
CID 9074309

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]-5-methylthiophene-2-carboxamide (CID 4504151) is N-[(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]-5-methylthiophene-2-carboxamide is Cc1ccc(C(=O)NN=Cc2cn(Cc3ccccc3)nc2-c2ccccc2)s1.
What is the InChIKey of N-[(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]-5-methylthiophene-2-carboxamide?
The InChIKey is MMBVKLYRVFGKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4OS/c1-17-12-13-21(29-17)23(28)25-24-14-20-16-27(15-18-8-4-2-5-9-18)26-22(20)19-10-6-3-7-11-19/h2-14,16H,15H2,1H3,(H,25,28).
What are the key properties of N-[(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]-5-methylthiophene-2-carboxamide?
N-[(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]-5-methylthiophene-2-carboxamide has a molecular weight of 400.51 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 4504151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).